tblite_post_processing_bond_orders::wiberg_bond_orders Type Reference

Inheritance diagram for tblite_post_processing_bond_orders::wiberg_bond_orders:

Public Member Functions
procedure	compute (self, mol, wfn, integrals, calc, cache_list, ctx, prlevel, dict)
procedure	print_timer (self, prlevel, ctx)
Public Member Functions inherited from tblite_post_processing_type::post_processing_type
procedure(compute), deferred	compute (self, mol, wfn, integrals, calc, cache_list, ctx, prlevel, dict)
	Setup container.
procedure	info (self, verbosity, indent)
procedure	print_timer (self, prlevel, ctx)

Additional Inherited Members
Data Fields inherited from tblite_post_processing_type::post_processing_type
character(len=:), allocatable	label

Member Function/Subroutine Documentation

compute()

procedure tblite_post_processing_bond_orders::wiberg_bond_orders::compute	(	class(wiberg_bond_orders), intent(inout)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type), intent(in)	integrals,
		type(xtb_calculator), intent(in)	calc,
		type(container_cache), dimension(:), intent(inout)	cache_list,
		type(context_type), intent(inout)	ctx,
		integer, intent(in)	prlevel,
		type(double_dictionary_type), intent(inout)	dict )

Parameters

[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
[in]	integrals	integral container
[in]	calc	calculator instance
[in,out]	cache_list	Cache list for storing caches of various interactions
[in,out]	ctx	Context container for writing to stdout
[in]	prlevel	Print level
[in,out]	dict	Dictionary for storing results

print_timer()

procedure tblite_post_processing_bond_orders::wiberg_bond_orders::print_timer	(	class(wiberg_bond_orders), intent(in)	self,
		integer	prlevel,
		type(context_type)	ctx )

Parameters

[in]

self

Instance of the interaction container

---

The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/post_processing/wbo.f90